methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate

C34H41ClN4O7 — CID 166554055

IUPACmethyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate
SMILESCCC(NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21)C(=O)OC
InChIInChI=1S/C34H41ClN4O7/c1-6-27(34(43)45-5)37-32(41)26-18-38(31(40)12-21-14-36-28-13-23(35)8-9-24(21)28)15-22-16-39(17-25(22)26)33(42)20-7-10-29(46-19(2)3)30(11-20)44-4/h7-11,13-14,19,22,25-27,36H,6,12,15-18H2,1-5H3,(H,37,41)
InChIKeyHOBBXRUSUNOGEA-UHFFFAOYSA-N
MW653.18 g/mol
LogP4.07
Rot. Bonds10

About methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate

methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate (PubChem CID 166554055) has the molecular formula C34H41ClN4O7 and a molecular weight of 653.18 g/mol. Its IUPAC name is methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate
PubChem CID166554055
Molecular FormulaC34H41ClN4O7
Molecular Weight653.18 g/mol
Exact Mass652.27
IUPAC Namemethyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate
SMILESCCC(NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21)C(=O)OC
InChIInChI=1S/C34H41ClN4O7/c1-6-27(34(43)45-5)37-32(41)26-18-38(31(40)12-21-14-36-28-13-23(35)8-9-24(21)28)15-22-16-39(17-25(22)26)33(42)20-7-10-29(46-19(2)3)30(11-20)44-4/h7-11,13-14,19,22,25-27,36H,6,12,15-18H2,1-5H3,(H,37,41)
InChIKeyHOBBXRUSUNOGEA-UHFFFAOYSA-N
XLogP4.07
TPSA130.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.18
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate?
The IUPAC name of methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate (CID 166554055) is methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate?
The canonical SMILES for methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate is CCC(NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21)C(=O)OC.
What is the InChIKey of methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate?
The InChIKey is HOBBXRUSUNOGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O7/c1-6-27(34(43)45-5)37-32(41)26-18-38(31(40)12-21-14-36-28-13-23(35)8-9-24(21)28)15-22-16-39(17-25(22)26)33(42)20-7-10-29(46-19(2)3)30(11-20)44-4/h7-11,13-14,19,22,25-27,36H,6,12,15-18H2,1-5H3,(H,37,41).
What are the key properties of methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate?
methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate has a molecular weight of 653.18 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carbonyl]amino]butanoate is sourced from PubChem (CID 166554055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).