4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide

C38H37N5O5 — CID 159286254

IUPAC4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide
SMILESC=CC(=O)Cc1cccc(-c2ccc(C(N)=O)c3[nH]c(CCO)cc23)c1.NC(=O)c1ccc(-c2cccc(N)c2)c2cc(CCO)[nH]c12
InChIInChI=1S/C21H20N2O3.C17H17N3O2/c1-2-16(25)11-13-4-3-5-14(10-13)17-6-7-18(21(22)26)20-19(17)12-15(23-20)8-9-24;18-11-3-1-2-10(8-11)13-4-5-14(17(19)22)16-15(13)9-12(20-16)6-7-21/h2-7,10,12,23-24H,1,8-9,11H2,(H2,22,26);1-5,8-9,20-21H,6-7,18H2,(H2,19,22)
InChIKeyKZNWLESZGAJALX-UHFFFAOYSA-N
MW643.74 g/mol
LogP4.82
Rot. Bonds11

About 4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide

4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide (PubChem CID 159286254) has the molecular formula C38H37N5O5 and a molecular weight of 643.74 g/mol. Its IUPAC name is 4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide
PubChem CID159286254
Molecular FormulaC38H37N5O5
Molecular Weight643.74 g/mol
Exact Mass643.28
IUPAC Name4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide
SMILESC=CC(=O)Cc1cccc(-c2ccc(C(N)=O)c3[nH]c(CCO)cc23)c1.NC(=O)c1ccc(-c2cccc(N)c2)c2cc(CCO)[nH]c12
InChIInChI=1S/C21H20N2O3.C17H17N3O2/c1-2-16(25)11-13-4-3-5-14(10-13)17-6-7-18(21(22)26)20-19(17)12-15(23-20)8-9-24;18-11-3-1-2-10(8-11)13-4-5-14(17(19)22)16-15(13)9-12(20-16)6-7-21/h2-7,10,12,23-24H,1,8-9,11H2,(H2,22,26);1-5,8-9,20-21H,6-7,18H2,(H2,19,22)
InChIKeyKZNWLESZGAJALX-UHFFFAOYSA-N
XLogP4.82
TPSA201.31 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 54.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide
CID 147575132
4-(3-aminophenyl)-2-ethoxy-1H-indole-7-carboxamide
CID 174783811
4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide
CID 158596420
4-[2-(2-oxobut-3-enyl)-4-pyridinyl]-1H-indole-7-carboxamide
CID 161253252
1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one
CID 153192328
amino-[4-(3-aminophenyl)-2-(2-ethoxyethyl)-1H-indol-7-yl]methanol
CID 163793761
2-amino-5-[3-(3-hydroxypropyl)phenyl]pyridine-3-carboxamide
CID 126676205
4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide
CID 138641428
2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825
4-[2-(aminomethyl)phenyl]-2-(3-methoxyphenyl)-1H-indole-7-carboxamide
CID 174783705
4-[2-(aminomethyl)phenyl]-2-(3-cyanophenyl)-1H-indole-7-carboxamide
CID 174783810
2-(3-aminophenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 62500320

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide?
The IUPAC name of 4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide (CID 159286254) is 4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide?
The canonical SMILES for 4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide is C=CC(=O)Cc1cccc(-c2ccc(C(N)=O)c3[nH]c(CCO)cc23)c1.NC(=O)c1ccc(-c2cccc(N)c2)c2cc(CCO)[nH]c12.
What is the InChIKey of 4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide?
The InChIKey is KZNWLESZGAJALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3.C17H17N3O2/c1-2-16(25)11-13-4-3-5-14(10-13)17-6-7-18(21(22)26)20-19(17)12-15(23-20)8-9-24;18-11-3-1-2-10(8-11)13-4-5-14(17(19)22)16-15(13)9-12(20-16)6-7-21/h2-7,10,12,23-24H,1,8-9,11H2,(H2,22,26);1-5,8-9,20-21H,6-7,18H2,(H2,19,22).
What are the key properties of 4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide?
4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide has a molecular weight of 643.74 g/mol, XLogP of 4.82, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 159286254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).