1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide

C38H46N4O4 — CID 17037661

IUPAC1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
SMILESCc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccco2)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCCCC2)C1(C)C
InChIInChI=1S/C38H46N4O4/c1-26-34(30-11-5-6-12-32(30)39-26)35-31(37(35,2)3)24-33(43)42(25-29-10-9-21-46-29)38(17-7-4-8-18-38)36(44)40-27-13-15-28(16-14-27)41-19-22-45-23-20-41/h5-6,9-16,21,31,35,39H,4,7-8,17-20,22-25H2,1-3H3,(H,40,44)/t31-,35-/m1/s1
InChIKeyDHULVDFFUURPKY-CYEXUTLASA-N
MW622.81 g/mol
LogP7.41
Rot. Bonds9

About 1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide

1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide (PubChem CID 17037661) has the molecular formula C38H46N4O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is 1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
PubChem CID17037661
Molecular FormulaC38H46N4O4
Molecular Weight622.81 g/mol
Exact Mass622.35
IUPAC Name1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
SMILESCc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccco2)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCCCC2)C1(C)C
InChIInChI=1S/C38H46N4O4/c1-26-34(30-11-5-6-12-32(30)39-26)35-31(37(35,2)3)24-33(43)42(25-29-10-9-21-46-29)38(17-7-4-8-18-38)36(44)40-27-13-15-28(16-14-27)41-19-22-45-23-20-41/h5-6,9-16,21,31,35,39H,4,7-8,17-20,22-25H2,1-3H3,(H,40,44)/t31-,35-/m1/s1
InChIKeyDHULVDFFUURPKY-CYEXUTLASA-N
XLogP7.41
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide (CID 17037661) is 1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide is Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccco2)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCCCC2)C1(C)C.
What is the InChIKey of 1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide?
The InChIKey is DHULVDFFUURPKY-CYEXUTLASA-N. The full InChI is InChI=1S/C38H46N4O4/c1-26-34(30-11-5-6-12-32(30)39-26)35-31(37(35,2)3)24-33(43)42(25-29-10-9-21-46-29)38(17-7-4-8-18-38)36(44)40-27-13-15-28(16-14-27)41-19-22-45-23-20-41/h5-6,9-16,21,31,35,39H,4,7-8,17-20,22-25H2,1-3H3,(H,40,44)/t31-,35-/m1/s1.
What are the key properties of 1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide?
1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide has a molecular weight of 622.81 g/mol, XLogP of 7.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 17037661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).