2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

About 2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 77462871) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is 2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name	2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID	77462871
Molecular Formula	C28H29ClFN5O3
Molecular Weight	538.02 g/mol
Exact Mass	537.19
IUPAC Name	2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES	[H]/N=C(/c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C(C(=O)NCc2cccc(Cl)c2F)CC2CC21)N(C)C
InChI	InChI=1S/C28H29ClFN5O3/c1-15(36)20-13-34(22-8-7-16(9-19(20)22)27(31)33(2)3)14-25(37)35-23-10-18(23)11-24(35)28(38)32-12-17-5-4-6-21(29)26(17)30/h4-9,13,18,23-24,31H,10-12,14H2,1-3H3,(H,32,38)/b31-27-
InChIKey	JYJVGAWPJSRHGP-QVTSOHHYSA-N
XLogP	3.83
TPSA	98.50 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of 2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 77462871) is 2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for 2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for 2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(/c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C(C(=O)NCc2cccc(Cl)c2F)CC2CC21)N(C)C.

What is the InChIKey of 2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is JYJVGAWPJSRHGP-QVTSOHHYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-15(36)20-13-34(22-8-7-16(9-19(20)22)27(31)33(2)3)14-25(37)35-23-10-18(23)11-24(35)28(38)32-12-17-5-4-6-21(29)26(17)30/h4-9,13,18,23-24,31H,10-12,14H2,1-3H3,(H,32,38)/b31-27-.

What are the key properties of 2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 538.02 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 77462871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).