5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene

C42H49ClF3N5O6 — CID 166553890

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene
SMILESCCCc1ccc(C(F)(F)F)cc1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
InChIInChI=1S/C32H38ClN5O6.C10H11F3/c1-18(2)44-27-8-5-19(9-28(27)43-4)32(42)38-15-21-14-37(17-25(24(21)16-38)31(41)36-13-29(39)34-3)30(40)10-20-12-35-26-11-22(33)6-7-23(20)26;1-2-3-8-4-6-9(7-5-8)10(11,12)13/h5-9,11-12,18,21,24-25,35H,10,13-17H2,1-4H3,(H,34,39)(H,36,41);4-7H,2-3H2,1H3
InChIKeyCCMQHNLAPOQEFG-UHFFFAOYSA-N
MW812.33 g/mol
LogP6.53
Rot. Bonds11

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene

5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene (PubChem CID 166553890) has the molecular formula C42H49ClF3N5O6 and a molecular weight of 812.33 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene
PubChem CID166553890
Molecular FormulaC42H49ClF3N5O6
Molecular Weight812.33 g/mol
Exact Mass811.33
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene
SMILESCCCc1ccc(C(F)(F)F)cc1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
InChIInChI=1S/C32H38ClN5O6.C10H11F3/c1-18(2)44-27-8-5-19(9-28(27)43-4)32(42)38-15-21-14-37(17-25(24(21)16-38)31(41)36-13-29(39)34-3)30(40)10-20-12-35-26-11-22(33)6-7-23(20)26;1-2-3-8-4-6-9(7-5-8)10(11,12)13/h5-9,11-12,18,21,24-25,35H,10,13-17H2,1-4H3,(H,34,39)(H,36,41);4-7H,2-3H2,1H3
InChIKeyCCMQHNLAPOQEFG-UHFFFAOYSA-N
XLogP6.53
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.33
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene?
The IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene (CID 166553890) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene is CCCc1ccc(C(F)(F)F)cc1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene?
The InChIKey is CCMQHNLAPOQEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O6.C10H11F3/c1-18(2)44-27-8-5-19(9-28(27)43-4)32(42)38-15-21-14-37(17-25(24(21)16-38)31(41)36-13-29(39)34-3)30(40)10-20-12-35-26-11-22(33)6-7-23(20)26;1-2-3-8-4-6-9(7-5-8)10(11,12)13/h5-9,11-12,18,21,24-25,35H,10,13-17H2,1-4H3,(H,34,39)(H,36,41);4-7H,2-3H2,1H3.
What are the key properties of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene?
5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene has a molecular weight of 812.33 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;1-propyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 166553890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).