tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate

C35H41N3O5 — CID 154637639

IUPACtert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C35H41N3O5/c1-22(2)31-28-19-26(25-14-16-37(17-15-25)34(39)43-35(4,5)6)12-13-29(28)36-32(31)27-18-23(3)33(38(40)41)30(20-27)42-21-24-10-8-7-9-11-24/h7-13,18-20,22,25,36H,14-17,21H2,1-6H3
InChIKeyDMVXUHDNWFPGTH-UHFFFAOYSA-N
MW583.73 g/mol
LogP8.87
Rot. Bonds7

About tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate (PubChem CID 154637639) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
PubChem CID154637639
Molecular FormulaC35H41N3O5
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC Nametert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C35H41N3O5/c1-22(2)31-28-19-26(25-14-16-37(17-15-25)34(39)43-35(4,5)6)12-13-29(28)36-32(31)27-18-23(3)33(38(40)41)30(20-27)42-21-24-10-8-7-9-11-24/h7-13,18-20,22,25,36H,14-17,21H2,1-6H3
InChIKeyDMVXUHDNWFPGTH-UHFFFAOYSA-N
XLogP8.87
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(4-methyl-1,3-benzoxazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 142594670
tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 134329777
tert-butyl 4-[2-(2-cyclopropyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 134330040
tert-butyl 4-[3-(2,2-difluoroethyl)-2-(3,4-dimethoxyphenyl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 134230568
tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 175205557
tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate
CID 134241024
tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate
CID 158299569
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3,7-dimethyl-1,3-benzoxazol-2-one
CID 142593753
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2-hydroxy-2-methylpropyl)amino]ethanone
CID 134330047
4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid
CID 146575365
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone
CID 134230510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate (CID 154637639) is tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
The InChIKey is DMVXUHDNWFPGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-22(2)31-28-19-26(25-14-16-37(17-15-25)34(39)43-35(4,5)6)12-13-29(28)36-32(31)27-18-23(3)33(38(40)41)30(20-27)42-21-24-10-8-7-9-11-24/h7-13,18-20,22,25,36H,14-17,21H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate has a molecular weight of 583.73 g/mol, XLogP of 8.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154637639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).