1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate — IUPAC name, SMILES, InChIKey & properties

Name: 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate

1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate (PubChem CID 163500513) has the molecular formula C83H95ClN12O7 and a molecular weight of 1408.20 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate.

Molecular Properties

Compound Name	1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate
PubChem CID	163500513
Molecular Formula	C83H95ClN12O7
Molecular Weight	1408.20 g/mol
Exact Mass	1406.71
IUPAC Name	1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate
SMILES	CCCC(=O)CCc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CCCC(=O)OCC)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NC4CC4)cc32)cc1
InChI	InChI=1S/C29H34N4O3.C27H32ClN3O2.C27H29N5O2/c1-5-36-27(35)8-6-7-22-13-15-32(16-14-22)19-26(34)28-21(3)33(24-11-9-23(30-4)10-12-24)25-17-20(2)18-31-29(25)28;1-3-7-23(32)13-8-20-16-24-27(29-17-20)26(25(33)18-30-14-5-4-6-15-30)19(2)31(24)22-11-9-21(28)10-12-22;1-18-26(24(33)17-31-12-4-3-5-13-31)27-23(32(18)22-10-8-20(28-2)9-11-22)14-19(16-29-27)15-25(34)30-21-6-7-21/h9-12,17-18,22H,5-8,13-16,19H2,1-3H3;9-12,16-17H,3-8,13-15,18H2,1-2H3;8-11,14,16,21H,3-7,12-13,15,17H2,1H3,(H,30,34)
InChIKey	CUHYMFZIRPWBEU-UHFFFAOYSA-N
XLogP	16.15
TPSA	195.58 Å²
H-Bond Donors	1
H-Bond Acceptors	16
Rotatable Bonds	25
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.20
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate?

The IUPAC name of 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate (CID 163500513) is 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate?

The canonical SMILES for 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate is CCCC(=O)CCc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CCCC(=O)OCC)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NC4CC4)cc32)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate?

The InChIKey is CUHYMFZIRPWBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3.C27H32ClN3O2.C27H29N5O2/c1-5-36-27(35)8-6-7-22-13-15-32(16-14-22)19-26(34)28-21(3)33(24-11-9-23(30-4)10-12-24)25-17-20(2)18-31-29(25)28;1-3-7-23(32)13-8-20-16-24-27(29-17-20)26(25(33)18-30-14-5-4-6-15-30)19(2)31(24)22-11-9-21(28)10-12-22;1-18-26(24(33)17-31-12-4-3-5-13-31)27-23(32(18)22-10-8-20(28-2)9-11-22)14-19(16-29-27)15-25(34)30-21-6-7-21/h9-12,17-18,22H,5-8,13-16,19H2,1-3H3;9-12,16-17H,3-8,13-15,18H2,1-2H3;8-11,14,16,21H,3-7,12-13,15,17H2,1H3,(H,30,34).

What are the key properties of 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate?

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 163500513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).