N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide

C36H37N5O4 — CID 54584702

IUPACN-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4ccc(C(N)=O)o4)cc3)cc21
InChIInChI=1S/C36H37N5O4/c1-36(2,35(44)39-25-15-12-22(13-16-25)29-18-19-30(45-29)33(37)42)40-34(43)24-14-17-26-28(21-24)41(3)32(27-11-7-8-20-38-27)31(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H2,37,42)(H,39,44)(H,40,43)
InChIKeyPHNNOLVHCPGUSA-UHFFFAOYSA-N
MW603.72 g/mol
LogP6.79
Rot. Bonds8

About N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide

N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide (PubChem CID 54584702) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
PubChem CID54584702
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC NameN-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4ccc(C(N)=O)o4)cc3)cc21
InChIInChI=1S/C36H37N5O4/c1-36(2,35(44)39-25-15-12-22(13-16-25)29-18-19-30(45-29)33(37)42)40-34(43)24-14-17-26-28(21-24)41(3)32(27-11-7-8-20-38-27)31(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H2,37,42)(H,39,44)(H,40,43)
InChIKeyPHNNOLVHCPGUSA-UHFFFAOYSA-N
XLogP6.79
TPSA132.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The IUPAC name of N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide (CID 54584702) is N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide.
What is the SMILES notation for N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The canonical SMILES for N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4ccc(C(N)=O)o4)cc3)cc21.
What is the InChIKey of N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The InChIKey is PHNNOLVHCPGUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-36(2,35(44)39-25-15-12-22(13-16-25)29-18-19-30(45-29)33(37)42)40-34(43)24-14-17-26-28(21-24)41(3)32(27-11-7-8-20-38-27)31(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H2,37,42)(H,39,44)(H,40,43).
What are the key properties of N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide has a molecular weight of 603.72 g/mol, XLogP of 6.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-carbamoylfuran-2-yl)anilino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide is sourced from PubChem (CID 54584702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).