tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone

tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone (PubChem CID 160836252) has the molecular formula C99H103Cl4N19O13 and a molecular weight of 1908.84 g/mol. Its IUPAC name is tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name	tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone
PubChem CID	160836252
Molecular Formula	C99H103Cl4N19O13
Molecular Weight	1908.84 g/mol
Exact Mass	1905.67
IUPAC Name	tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone
SMILES	CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.[C-]#[N+]c1ccc(C(=O)Cl)cc1.[C-]#[N+]c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.[C-]#[N+]c1ccc(C(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1.[C-]#[N+]c1ccc(C(=O)N2CCNCC2)cc1.[H]/N=C(/c1ccc(C(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1)N(C)C
InChI	InChI=1S/C23H24ClN5O2.C21H17ClN4O2.C17H21N3O3.C12H13N3O.C9H6ClNO2.C9H18N2O2.C8H4ClNO/c1-27(2)21(25)15-3-5-16(6-4-15)22(30)28-9-11-29(12-10-28)23(31)20-14-17-13-18(24)7-8-19(17)26-20;1-23-17-5-2-14(3-6-17)20(27)25-8-10-26(11-9-25)21(28)19-13-15-12-16(22)4-7-18(15)24-19;1-17(2,3)23-16(22)20-11-9-19(10-12-20)15(21)13-5-7-14(18-4)8-6-13;1-13-11-4-2-10(3-5-11)12(16)15-8-6-14-7-9-15;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-7-4-2-6(3-5-7)8(9)11/h3-8,13-14,25-26H,9-12H2,1-2H3;2-7,12-13,24H,8-11H2;5-8H,9-12H2,1-3H3;2-5,14H,6-9H2;1-4,11H,(H,12,13);10H,4-7H2,1-3H3;2-5H/b25-21-;;;;;;
InChIKey	SHLGJGXGWDPDTJ-FFUWMYTRSA-N
XLogP	17.45
TPSA	351.27 Å²
H-Bond Donors	7
H-Bond Acceptors	15
Rotatable Bonds	9
Heavy Atoms	135
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1908.84
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone?

The IUPAC name of tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone (CID 160836252) is tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone.

What is the SMILES notation for tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone?

The canonical SMILES for tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone is CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.[C-]#[N+]c1ccc(C(=O)Cl)cc1.[C-]#[N+]c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.[C-]#[N+]c1ccc(C(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1.[C-]#[N+]c1ccc(C(=O)N2CCNCC2)cc1.[H]/N=C(/c1ccc(C(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1)N(C)C.

What is the InChIKey of tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone?

The InChIKey is SHLGJGXGWDPDTJ-FFUWMYTRSA-N. The full InChI is InChI=1S/C23H24ClN5O2.C21H17ClN4O2.C17H21N3O3.C12H13N3O.C9H6ClNO2.C9H18N2O2.C8H4ClNO/c1-27(2)21(25)15-3-5-16(6-4-15)22(30)28-9-11-29(12-10-28)23(31)20-14-17-13-18(24)7-8-19(17)26-20;1-23-17-5-2-14(3-6-17)20(27)25-8-10-26(11-9-25)21(28)19-13-15-12-16(22)4-7-18(15)24-19;1-17(2,3)23-16(22)20-11-9-19(10-12-20)15(21)13-5-7-14(18-4)8-6-13;1-13-11-4-2-10(3-5-11)12(16)15-8-6-14-7-9-15;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-7-4-2-6(3-5-7)8(9)11/h3-8,13-14,25-26H,9-12H2,1-2H3;2-7,12-13,24H,8-11H2;5-8H,9-12H2,1-3H3;2-5,14H,6-9H2;1-4,11H,(H,12,13);10H,4-7H2,1-3H3;2-5H/b25-21-;;;;;;.

What are the key properties of tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone?

Where does this data come from?

All data for tert-butyl 4-(4-isocyanobenzoyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-[4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenecarboximidamide;[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(4-isocyanophenyl)methanone;5-chloro-1H-indole-2-carboxylic acid;4-isocyanobenzoyl chloride;(4-isocyanophenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 160836252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).