methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride

C67H74ClN9O5 — CID 158537835

IUPACmethane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride
SMILESC.C1CCNC1.COC(=O)c1cc(NC(=O)C2C[C@H]2c2ccccc2)cc2[nH]c(-c3cccc(CN4CCCC4)c3)cc12.Cl.O=C1NN=Cc2c(-c3cccc(CN4CCCC4)c3)[nH]c3cc(NC(=O)[C@@H]4C[C@H]4c4ccccc4)cc1c23
InChIInChI=1S/C31H29N5O2.C31H31N3O3.C4H9N.CH4.ClH/c37-30(24-16-23(24)20-8-2-1-3-9-20)33-22-14-25-28-26(17-32-35-31(25)38)29(34-27(28)15-22)21-10-6-7-19(13-21)18-36-11-4-5-12-36;1-37-31(36)27-15-23(32-30(35)26-17-24(26)21-9-3-2-4-10-21)16-29-25(27)18-28(33-29)22-11-7-8-20(14-22)19-34-12-5-6-13-34;1-2-4-5-3-1;;/h1-3,6-10,13-15,17,23-24,34H,4-5,11-12,16,18H2,(H,33,37)(H,35,38);2-4,7-11,14-16,18,24,26,33H,5-6,12-13,17,19H2,1H3,(H,32,35);5H,1-4H2;1H4;1H/t23-,24+;24-,26?;;;/m00.../s1
InChIKeyKLIGMXILDLVMHB-DTDWXMLTSA-N
MW1120.84 g/mol
LogP12.64
Rot. Bonds13

About methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride

methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride (PubChem CID 158537835) has the molecular formula C67H74ClN9O5 and a molecular weight of 1120.84 g/mol. Its IUPAC name is methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Namemethane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride
PubChem CID158537835
Molecular FormulaC67H74ClN9O5
Molecular Weight1120.84 g/mol
Exact Mass1119.55
IUPAC Namemethane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride
SMILESC.C1CCNC1.COC(=O)c1cc(NC(=O)C2C[C@H]2c2ccccc2)cc2[nH]c(-c3cccc(CN4CCCC4)c3)cc12.Cl.O=C1NN=Cc2c(-c3cccc(CN4CCCC4)c3)[nH]c3cc(NC(=O)[C@@H]4C[C@H]4c4ccccc4)cc1c23
InChIInChI=1S/C31H29N5O2.C31H31N3O3.C4H9N.CH4.ClH/c37-30(24-16-23(24)20-8-2-1-3-9-20)33-22-14-25-28-26(17-32-35-31(25)38)29(34-27(28)15-22)21-10-6-7-19(13-21)18-36-11-4-5-12-36;1-37-31(36)27-15-23(32-30(35)26-17-24(26)21-9-3-2-4-10-21)16-29-25(27)18-28(33-29)22-11-7-8-20(14-22)19-34-12-5-6-13-34;1-2-4-5-3-1;;/h1-3,6-10,13-15,17,23-24,34H,4-5,11-12,16,18H2,(H,33,37)(H,35,38);2-4,7-11,14-16,18,24,26,33H,5-6,12-13,17,19H2,1H3,(H,32,35);5H,1-4H2;1H4;1H/t23-,24+;24-,26?;;;/m00.../s1
InChIKeyKLIGMXILDLVMHB-DTDWXMLTSA-N
XLogP12.64
TPSA176.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.84
LogP ≤ 512.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
The IUPAC name of methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride (CID 158537835) is methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride.
What is the SMILES notation for methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
The canonical SMILES for methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride is C.C1CCNC1.COC(=O)c1cc(NC(=O)C2C[C@H]2c2ccccc2)cc2[nH]c(-c3cccc(CN4CCCC4)c3)cc12.Cl.O=C1NN=Cc2c(-c3cccc(CN4CCCC4)c3)[nH]c3cc(NC(=O)[C@@H]4C[C@H]4c4ccccc4)cc1c23.
What is the InChIKey of methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
The InChIKey is KLIGMXILDLVMHB-DTDWXMLTSA-N. The full InChI is InChI=1S/C31H29N5O2.C31H31N3O3.C4H9N.CH4.ClH/c37-30(24-16-23(24)20-8-2-1-3-9-20)33-22-14-25-28-26(17-32-35-31(25)38)29(34-27(28)15-22)21-10-6-7-19(13-21)18-36-11-4-5-12-36;1-37-31(36)27-15-23(32-30(35)26-17-24(26)21-9-3-2-4-10-21)16-29-25(27)18-28(33-29)22-11-7-8-20(14-22)19-34-12-5-6-13-34;1-2-4-5-3-1;;/h1-3,6-10,13-15,17,23-24,34H,4-5,11-12,16,18H2,(H,33,37)(H,35,38);2-4,7-11,14-16,18,24,26,33H,5-6,12-13,17,19H2,1H3,(H,32,35);5H,1-4H2;1H4;1H/t23-,24+;24-,26?;;;/m00.../s1.
What are the key properties of methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride has a molecular weight of 1120.84 g/mol, XLogP of 12.64, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 6-[[(2R)-2-phenylcyclopropanecarbonyl]amino]-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indole-4-carboxylate;pyrrolidine;trans-(1R,2R)-N-[9-oxo-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 158537835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).