N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide

C32H36N4O5 — CID 127037887

IUPACN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide
SMILESCOc1ccc(CNC(=O)CN(C(=O)c2cc3ccccc3[nH]2)C(C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H36N4O5/c1-32(2,3)35-30(38)29(22-12-16-25(41-5)17-13-22)36(31(39)27-18-23-8-6-7-9-26(23)34-27)20-28(37)33-19-21-10-14-24(40-4)15-11-21/h6-18,29,34H,19-20H2,1-5H3,(H,33,37)(H,35,38)
InChIKeyLHPBDNHRRVWWSN-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.60
Rot. Bonds10

About N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide

N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide (PubChem CID 127037887) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide
PubChem CID127037887
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC NameN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide
SMILESCOc1ccc(CNC(=O)CN(C(=O)c2cc3ccccc3[nH]2)C(C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H36N4O5/c1-32(2,3)35-30(38)29(22-12-16-25(41-5)17-13-22)36(31(39)27-18-23-8-6-7-9-26(23)34-27)20-28(37)33-19-21-10-14-24(40-4)15-11-21/h6-18,29,34H,19-20H2,1-5H3,(H,33,37)(H,35,38)
InChIKeyLHPBDNHRRVWWSN-UHFFFAOYSA-N
XLogP4.60
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide (CID 127037887) is N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide is COc1ccc(CNC(=O)CN(C(=O)c2cc3ccccc3[nH]2)C(C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
The InChIKey is LHPBDNHRRVWWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-32(2,3)35-30(38)29(22-12-16-25(41-5)17-13-22)36(31(39)27-18-23-8-6-7-9-26(23)34-27)20-28(37)33-19-21-10-14-24(40-4)15-11-21/h6-18,29,34H,19-20H2,1-5H3,(H,33,37)(H,35,38).
What are the key properties of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 127037887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).