3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide

C31H33N3O5 — CID 145117737

IUPAC3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide
SMILESCc1ccc2cc(OCC(=O)c3cn(CC(=O)NCC(C)(C)O)c4cc(C5CC5)ccc34)c(C(N)=O)cc2c1
InChIInChI=1S/C31H33N3O5/c1-18-4-5-21-13-28(24(30(32)37)11-22(21)10-18)39-16-27(35)25-14-34(15-29(36)33-17-31(2,3)38)26-12-20(19-6-7-19)8-9-23(25)26/h4-5,8-14,19,38H,6-7,15-17H2,1-3H3,(H2,32,37)(H,33,36)
InChIKeyLMUFOKQMCDOWTG-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.23
Rot. Bonds10

About 3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide

3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide (PubChem CID 145117737) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide
PubChem CID145117737
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide
SMILESCc1ccc2cc(OCC(=O)c3cn(CC(=O)NCC(C)(C)O)c4cc(C5CC5)ccc34)c(C(N)=O)cc2c1
InChIInChI=1S/C31H33N3O5/c1-18-4-5-21-13-28(24(30(32)37)11-22(21)10-18)39-16-27(35)25-14-34(15-29(36)33-17-31(2,3)38)26-12-20(19-6-7-19)8-9-23(25)26/h4-5,8-14,19,38H,6-7,15-17H2,1-3H3,(H2,32,37)(H,33,36)
InChIKeyLMUFOKQMCDOWTG-UHFFFAOYSA-N
XLogP4.23
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-Chloro-3-[2-(6-cyclopropyl-1H-indol-3-yl)-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473591
N-isopropyl-2-[3-(phenoxyacetyl)-1H-indol-1-yl]acetamide
CID 2973349
N-(8-aminooctyl)-2-[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-5-yl]oxyacetamide
CID 145979220
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[1-(2-morpholin-4-ylethyl)-3-(naphthalene-1-carbonyl)indol-5-yl]oxyacetamide
CID 145980440
(2S)-N-[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]-2-[[2-[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-5-yl]oxyacetyl]amino]propanamide
CID 145982296
N-(8-aminooctyl)-2-[1-(2-morpholin-4-ylethyl)-3-(naphthalene-1-carbonyl)indol-5-yl]oxyacetamide
CID 145987214
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-5-yl]oxyacetamide
CID 145990481
(2S)-N-[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]-2-[[2-[3-(4-methoxybenzoyl)-1-(oxan-4-ylmethyl)indol-5-yl]oxyacetyl]amino]propanamide
CID 145991349
(2S)-N-[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]-2-[[2-[1-(2-morpholin-4-ylethyl)-3-(naphthalene-1-carbonyl)indol-5-yl]oxyacetyl]amino]propanamide
CID 145992016
6,7-Dimethyl-3-[[2-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methylamino]ethylamino]methyl]chromen-4-one
CID 171343911
N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide
CID 171351221
(6,7-Dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium
CID 78224690

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide?
The IUPAC name of 3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide (CID 145117737) is 3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide.
What is the SMILES notation for 3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide?
The canonical SMILES for 3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide is Cc1ccc2cc(OCC(=O)c3cn(CC(=O)NCC(C)(C)O)c4cc(C5CC5)ccc34)c(C(N)=O)cc2c1.
What is the InChIKey of 3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide?
The InChIKey is LMUFOKQMCDOWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-18-4-5-21-13-28(24(30(32)37)11-22(21)10-18)39-16-27(35)25-14-34(15-29(36)33-17-31(2,3)38)26-12-20(19-6-7-19)8-9-23(25)26/h4-5,8-14,19,38H,6-7,15-17H2,1-3H3,(H2,32,37)(H,33,36).
What are the key properties of 3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide?
3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 145117737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).