N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide

C43H43Cl3N8O3 — CID 71155450

IUPACN-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(N2CCC(NC(=O)N3CCCC3)CC2)c(N(N)C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C43H43Cl3N8O3/c1-26(32-13-10-28(44)22-34(32)46)53-25-48-39(27-8-4-3-5-9-27)41(53)38-33-14-11-29(45)23-35(33)50-40(38)42(55)54(47)37-24-31(57-2)12-15-36(37)51-20-16-30(17-21-51)49-43(56)52-18-6-7-19-52/h3-5,8-15,22-26,30,50H,6-7,16-21,47H2,1-2H3,(H,49,56)/t26-/m0/s1
InChIKeyRRBJWJSPXMEVKO-SANMLTNESA-N
MW826.23 g/mol
LogP9.57
Rot. Bonds9

About N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide

N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide (PubChem CID 71155450) has the molecular formula C43H43Cl3N8O3 and a molecular weight of 826.23 g/mol. Its IUPAC name is N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide
PubChem CID71155450
Molecular FormulaC43H43Cl3N8O3
Molecular Weight826.23 g/mol
Exact Mass824.25
IUPAC NameN-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(N2CCC(NC(=O)N3CCCC3)CC2)c(N(N)C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C43H43Cl3N8O3/c1-26(32-13-10-28(44)22-34(32)46)53-25-48-39(27-8-4-3-5-9-27)41(53)38-33-14-11-29(45)23-35(33)50-40(38)42(55)54(47)37-24-31(57-2)12-15-36(37)51-20-16-30(17-21-51)49-43(56)52-18-6-7-19-52/h3-5,8-15,22-26,30,50H,6-7,16-21,47H2,1-2H3,(H,49,56)/t26-/m0/s1
InChIKeyRRBJWJSPXMEVKO-SANMLTNESA-N
XLogP9.57
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.23
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide (CID 71155450) is N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide is COc1ccc(N2CCC(NC(=O)N3CCCC3)CC2)c(N(N)C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide?
The InChIKey is RRBJWJSPXMEVKO-SANMLTNESA-N. The full InChI is InChI=1S/C43H43Cl3N8O3/c1-26(32-13-10-28(44)22-34(32)46)53-25-48-39(27-8-4-3-5-9-27)41(53)38-33-14-11-29(45)23-35(33)50-40(38)42(55)54(47)37-24-31(57-2)12-15-36(37)51-20-16-30(17-21-51)49-43(56)52-18-6-7-19-52/h3-5,8-15,22-26,30,50H,6-7,16-21,47H2,1-2H3,(H,49,56)/t26-/m0/s1.
What are the key properties of N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide?
N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 826.23 g/mol, XLogP of 9.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 71155450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).