1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid

C59H77N9O4 — CID 172764916

IUPAC1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid
SMILESCCOc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1.N#Cc1cccc(-c2cccc3[nH]c(C(=O)NC4CCN(CCN5CCCCCC5)CC4)cc23)c1.NC1CCN(CCN2CCCCCC2)CC1
InChIInChI=1S/C29H35N5O.C17H15NO3.C13H27N3/c30-21-22-7-5-8-23(19-22)25-9-6-10-27-26(25)20-28(32-27)29(35)31-24-11-15-34(16-12-24)18-17-33-13-3-1-2-4-14-33;1-2-21-12-8-6-11(7-9-12)13-4-3-5-15-14(13)10-16(18-15)17(19)20;14-13-5-9-16(10-6-13)12-11-15-7-3-1-2-4-8-15/h5-10,19-20,24,32H,1-4,11-18H2,(H,31,35);3-10,18H,2H2,1H3,(H,19,20);13H,1-12,14H2
InChIKeyMEKXLGUBYJIBJJ-UHFFFAOYSA-N
MW976.32 g/mol
LogP9.99
Rot. Bonds13

About 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid

1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid (PubChem CID 172764916) has the molecular formula C59H77N9O4 and a molecular weight of 976.32 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid
PubChem CID172764916
Molecular FormulaC59H77N9O4
Molecular Weight976.32 g/mol
Exact Mass975.61
IUPAC Name1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid
SMILESCCOc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1.N#Cc1cccc(-c2cccc3[nH]c(C(=O)NC4CCN(CCN5CCCCCC5)CC4)cc23)c1.NC1CCN(CCN2CCCCCC2)CC1
InChIInChI=1S/C29H35N5O.C17H15NO3.C13H27N3/c30-21-22-7-5-8-23(19-22)25-9-6-10-27-26(25)20-28(32-27)29(35)31-24-11-15-34(16-12-24)18-17-33-13-3-1-2-4-14-33;1-2-21-12-8-6-11(7-9-12)13-4-3-5-15-14(13)10-16(18-15)17(19)20;14-13-5-9-16(10-6-13)12-11-15-7-3-1-2-4-8-15/h5-10,19-20,24,32H,1-4,11-18H2,(H,31,35);3-10,18H,2H2,1H3,(H,19,20);13H,1-12,14H2
InChIKeyMEKXLGUBYJIBJJ-UHFFFAOYSA-N
XLogP9.99
TPSA169.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.32
LogP ≤ 59.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid (CID 172764916) is 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid is CCOc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1.N#Cc1cccc(-c2cccc3[nH]c(C(=O)NC4CCN(CCN5CCCCCC5)CC4)cc23)c1.NC1CCN(CCN2CCCCCC2)CC1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid?
The InChIKey is MEKXLGUBYJIBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O.C17H15NO3.C13H27N3/c30-21-22-7-5-8-23(19-22)25-9-6-10-27-26(25)20-28(32-27)29(35)31-24-11-15-34(16-12-24)18-17-33-13-3-1-2-4-14-33;1-2-21-12-8-6-11(7-9-12)13-4-3-5-15-14(13)10-16(18-15)17(19)20;14-13-5-9-16(10-6-13)12-11-15-7-3-1-2-4-8-15/h5-10,19-20,24,32H,1-4,11-18H2,(H,31,35);3-10,18H,2H2,1H3,(H,19,20);13H,1-12,14H2.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid?
1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid has a molecular weight of 976.32 g/mol, XLogP of 9.99, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]piperidin-4-amine;N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3-cyanophenyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 172764916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).