1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C43H41N5O4 — CID 121453333

IUPAC1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C43H41N5O4/c1-27-20-29-10-8-9-11-32(29)26-48(27)42(50)38-23-33-25-47(43(51)52-35-14-15-39-31(21-35)16-18-44-39)19-17-30(33)22-37(38)40-24-36(28(2)45(40)3)41(49)46(4)34-12-6-5-7-13-34/h5-16,18,21-24,27,44H,17,19-20,25-26H2,1-4H3/t27-/m1/s1
InChIKeyWXACHJISYUXHSE-HHHXNRCGSA-N
MW691.83 g/mol
LogP7.90
Rot. Bonds5

About 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453333) has the molecular formula C43H41N5O4 and a molecular weight of 691.83 g/mol. Its IUPAC name is 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121453333
Molecular FormulaC43H41N5O4
Molecular Weight691.83 g/mol
Exact Mass691.32
IUPAC Name1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C43H41N5O4/c1-27-20-29-10-8-9-11-32(29)26-48(27)42(50)38-23-33-25-47(43(51)52-35-14-15-39-31(21-35)16-18-44-39)19-17-30(33)22-37(38)40-24-36(28(2)45(40)3)41(49)46(4)34-12-6-5-7-13-34/h5-16,18,21-24,27,44H,17,19-20,25-26H2,1-4H3/t27-/m1/s1
InChIKeyWXACHJISYUXHSE-HHHXNRCGSA-N
XLogP7.90
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453333) is 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc4[nH]ccc4c2)CC3)n1C.
What is the InChIKey of 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WXACHJISYUXHSE-HHHXNRCGSA-N. The full InChI is InChI=1S/C43H41N5O4/c1-27-20-29-10-8-9-11-32(29)26-48(27)42(50)38-23-33-25-47(43(51)52-35-14-15-39-31(21-35)16-18-44-39)19-17-30(33)22-37(38)40-24-36(28(2)45(40)3)41(49)46(4)34-12-6-5-7-13-34/h5-16,18,21-24,27,44H,17,19-20,25-26H2,1-4H3/t27-/m1/s1.
What are the key properties of 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 691.83 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-5-yl 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).