7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid

C29H31N5O4 — CID 166140213

IUPAC7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(CN)cc1)c1cccc2c(-c3ccc(CN4CCOCC4)nc3)c(C(=O)O)[nH]c12
InChIInChI=1S/C29H31N5O4/c1-18(32-28(35)20-7-5-19(15-30)6-8-20)23-3-2-4-24-25(27(29(36)37)33-26(23)24)21-9-10-22(31-16-21)17-34-11-13-38-14-12-34/h2-10,16,18,33H,11-15,17,30H2,1H3,(H,32,35)(H,36,37)/t18-/m0/s1
InChIKeyFAKCBGHGOXLISH-SFHVURJKSA-N
MW513.60 g/mol
LogP3.71
Rot. Bonds8

About 7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid

7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid (PubChem CID 166140213) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid
PubChem CID166140213
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(CN)cc1)c1cccc2c(-c3ccc(CN4CCOCC4)nc3)c(C(=O)O)[nH]c12
InChIInChI=1S/C29H31N5O4/c1-18(32-28(35)20-7-5-19(15-30)6-8-20)23-3-2-4-24-25(27(29(36)37)33-26(23)24)21-9-10-22(31-16-21)17-34-11-13-38-14-12-34/h2-10,16,18,33H,11-15,17,30H2,1H3,(H,32,35)(H,36,37)/t18-/m0/s1
InChIKeyFAKCBGHGOXLISH-SFHVURJKSA-N
XLogP3.71
TPSA133.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid (CID 166140213) is 7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid is C[C@H](NC(=O)c1ccc(CN)cc1)c1cccc2c(-c3ccc(CN4CCOCC4)nc3)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid?
The InChIKey is FAKCBGHGOXLISH-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-18(32-28(35)20-7-5-19(15-30)6-8-20)23-3-2-4-24-25(27(29(36)37)33-26(23)24)21-9-10-22(31-16-21)17-34-11-13-38-14-12-34/h2-10,16,18,33H,11-15,17,30H2,1H3,(H,32,35)(H,36,37)/t18-/m0/s1.
What are the key properties of 7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid has a molecular weight of 513.60 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[[4-(aminomethyl)benzoyl]amino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166140213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).