tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate

C28H35ClN4O4 — CID 66786135

IUPACtert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#CC(=O)C2(N)CCCCC2NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C28H35ClN4O4/c1-27(2,3)37-26(36)33-14-11-18(12-15-33)7-10-24(34)28(30)13-5-4-6-23(28)32-25(35)22-17-19-16-20(29)8-9-21(19)31-22/h8-9,16-18,23,31H,4-6,11-15,30H2,1-3H3,(H,32,35)
InChIKeyOAWKMQLZQUWYTA-UHFFFAOYSA-N
MW527.07 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate

tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate (PubChem CID 66786135) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate
PubChem CID66786135
Molecular FormulaC28H35ClN4O4
Molecular Weight527.07 g/mol
Exact Mass526.23
IUPAC Nametert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#CC(=O)C2(N)CCCCC2NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C28H35ClN4O4/c1-27(2,3)37-26(36)33-14-11-18(12-15-33)7-10-24(34)28(30)13-5-4-6-23(28)32-25(35)22-17-19-16-20(29)8-9-21(19)31-22/h8-9,16-18,23,31H,4-6,11-15,30H2,1-3H3,(H,32,35)
InChIKeyOAWKMQLZQUWYTA-UHFFFAOYSA-N
XLogP4.41
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 66785253
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421
tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 91268112
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
5-chloro-N-[(1S,2R)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]cyclohexyl]-1H-indole-2-carboxamide
CID 58822060
tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158732328
N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)cyclohexyl]-5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 66785735
N-[(1R,2R)-2-aminocyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442871
N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)cyclohexyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide
CID 66786155
5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide
CID 69329111
N-[(1R,2R)-2-amino-4,4-bis(methoxymethyl)cyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442866
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate (CID 66786135) is tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#CC(=O)C2(N)CCCCC2NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
The InChIKey is OAWKMQLZQUWYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-27(2,3)37-26(36)33-14-11-18(12-15-33)7-10-24(34)28(30)13-5-4-6-23(28)32-25(35)22-17-19-16-20(29)8-9-21(19)31-22/h8-9,16-18,23,31H,4-6,11-15,30H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate has a molecular weight of 527.07 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 66786135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).