(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H31ClFN5O4 — CID 118322355

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](C)c2cccc(Cl)c2F)c2ccc(NC(=O)NC3CC3)cc12
InChIInChI=1S/C30H31ClFN5O4/c1-15(20-4-3-5-23(31)28(20)32)33-29(40)26-11-17-10-25(17)37(26)27(39)14-36-13-22(16(2)38)21-12-19(8-9-24(21)36)35-30(41)34-18-6-7-18/h3-5,8-9,12-13,15,17-18,25-26H,6-7,10-11,14H2,1-2H3,(H,33,40)(H2,34,35,41)/t15-,17-,25-,26+/m1/s1
InChIKeyHUNQIIOHZDENDR-PKNRXFJQSA-N
MW580.06 g/mol
LogP4.79
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118322355) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118322355
Molecular FormulaC30H31ClFN5O4
Molecular Weight580.06 g/mol
Exact Mass579.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](C)c2cccc(Cl)c2F)c2ccc(NC(=O)NC3CC3)cc12
InChIInChI=1S/C30H31ClFN5O4/c1-15(20-4-3-5-23(31)28(20)32)33-29(40)26-11-17-10-25(17)37(26)27(39)14-36-13-22(16(2)38)21-12-19(8-9-24(21)36)35-30(41)34-18-6-7-18/h3-5,8-9,12-13,15,17-18,25-26H,6-7,10-11,14H2,1-2H3,(H,33,40)(H2,34,35,41)/t15-,17-,25-,26+/m1/s1
InChIKeyHUNQIIOHZDENDR-PKNRXFJQSA-N
XLogP4.79
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118322355) is (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](C)c2cccc(Cl)c2F)c2ccc(NC(=O)NC3CC3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HUNQIIOHZDENDR-PKNRXFJQSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c1-15(20-4-3-5-23(31)28(20)32)33-29(40)26-11-17-10-25(17)37(26)27(39)14-36-13-22(16(2)38)21-12-19(8-9-24(21)36)35-30(41)34-18-6-7-18/h3-5,8-9,12-13,15,17-18,25-26H,6-7,10-11,14H2,1-2H3,(H,33,40)(H2,34,35,41)/t15-,17-,25-,26+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 580.06 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118322355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).