N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide

C29H31N3O4 — CID 3190327

IUPACN-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)N(c2ccccc2)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C29H31N3O4/c1-29(2,3)31-27(33)26(22-18-30-23-14-10-9-13-21(22)23)32(20-11-7-6-8-12-20)28(34)19-15-16-24(35-4)25(17-19)36-5/h6-18,26,30H,1-5H3,(H,31,33)
InChIKeyIXPWMHCIHCYDLW-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.49
Rot. Bonds7

About N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide

N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide (PubChem CID 3190327) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide
PubChem CID3190327
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)N(c2ccccc2)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C29H31N3O4/c1-29(2,3)31-27(33)26(22-18-30-23-14-10-9-13-21(22)23)32(20-11-7-6-8-12-20)28(34)19-15-16-24(35-4)25(17-19)36-5/h6-18,26,30H,1-5H3,(H,31,33)
InChIKeyIXPWMHCIHCYDLW-UHFFFAOYSA-N
XLogP5.49
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189291
N-(1H-indol-3-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 110733002
N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 29204635
4-ethoxy-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxybenzamide
CID 46521063
4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189297
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-ethylphenyl)urea
CID 92876005
4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98096319
(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
CID 40785913
N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide
CID 6551039
4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide
CID 3189293
N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-methoxy-2,3-dimethylphenyl)acetamide
CID 122607442
N-cyclohexyl-2-(2-fluorophenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)acetamide
CID 3190879

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide (CID 3190327) is N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide is COc1ccc(C(=O)N(c2ccccc2)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide?
The InChIKey is IXPWMHCIHCYDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-29(2,3)31-27(33)26(22-18-30-23-14-10-9-13-21(22)23)32(20-11-7-6-8-12-20)28(34)19-15-16-24(35-4)25(17-19)36-5/h6-18,26,30H,1-5H3,(H,31,33).
What are the key properties of N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide?
N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide has a molecular weight of 485.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide is sourced from PubChem (CID 3190327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).