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

C31H33ClN4O4 — CID 127038236

IUPACN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(CC(=O)NCc2ccc(Cl)cc2)C(=O)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C31H33ClN4O4/c1-31(2,3)35-29(38)28(21-11-15-24(40-4)16-12-21)36(19-27(37)33-18-20-9-13-23(32)14-10-20)30(39)26-17-22-7-5-6-8-25(22)34-26/h5-17,28,34H,18-19H2,1-4H3,(H,33,37)(H,35,38)
InChIKeyPXGZGFJPTNJJLB-UHFFFAOYSA-N
MW561.08 g/mol
LogP5.24
Rot. Bonds9

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

N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide (PubChem CID 127038236) has the molecular formula C31H33ClN4O4 and a molecular weight of 561.08 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide
PubChem CID127038236
Molecular FormulaC31H33ClN4O4
Molecular Weight561.08 g/mol
Exact Mass560.22
IUPAC NameN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(CC(=O)NCc2ccc(Cl)cc2)C(=O)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C31H33ClN4O4/c1-31(2,3)35-29(38)28(21-11-15-24(40-4)16-12-21)36(19-27(37)33-18-20-9-13-23(32)14-10-20)30(39)26-17-22-7-5-6-8-25(22)34-26/h5-17,28,34H,18-19H2,1-4H3,(H,33,37)(H,35,38)
InChIKeyPXGZGFJPTNJJLB-UHFFFAOYSA-N
XLogP5.24
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide (CID 127038236) is N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)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-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide is COc1ccc(C(C(=O)NC(C)(C)C)N(CC(=O)NCc2ccc(Cl)cc2)C(=O)c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
The InChIKey is PXGZGFJPTNJJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O4/c1-31(2,3)35-29(38)28(21-11-15-24(40-4)16-12-21)36(19-27(37)33-18-20-9-13-23(32)14-10-20)30(39)26-17-22-7-5-6-8-25(22)34-26/h5-17,28,34H,18-19H2,1-4H3,(H,33,37)(H,35,38).
What are the key properties of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide has a molecular weight of 561.08 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 127038236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).