(1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C24H24BrN5O4 — CID 118796726

IUPAC(1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C24H24BrN5O4/c25-15-5-3-4-13(8-15)18(12-31)27-22(32)21-10-14-9-20(14)30(21)24(34)28-17-11-29(23(26)33)19-7-2-1-6-16(17)19/h1-8,11,14,18,20-21,31H,9-10,12H2,(H2,26,33)(H,27,32)(H,28,34)/t14-,18-,20-,21+/m1/s1
InChIKeyTVNQTJOGPMPTQV-STCFGPAYSA-N
MW526.39 g/mol
LogP3.18
Rot. Bonds5

About (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 118796726) has the molecular formula C24H24BrN5O4 and a molecular weight of 526.39 g/mol. Its IUPAC name is (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID118796726
Molecular FormulaC24H24BrN5O4
Molecular Weight526.39 g/mol
Exact Mass525.10
IUPAC Name(1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C24H24BrN5O4/c25-15-5-3-4-13(8-15)18(12-31)27-22(32)21-10-14-9-20(14)30(21)24(34)28-17-11-29(23(26)33)19-7-2-1-6-16(17)19/h1-8,11,14,18,20-21,31H,9-10,12H2,(H2,26,33)(H,27,32)(H,28,34)/t14-,18-,20-,21+/m1/s1
InChIKeyTVNQTJOGPMPTQV-STCFGPAYSA-N
XLogP3.18
TPSA129.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 118796726) is (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Br)c2)c2ccccc21.
What is the InChIKey of (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is TVNQTJOGPMPTQV-STCFGPAYSA-N. The full InChI is InChI=1S/C24H24BrN5O4/c25-15-5-3-4-13(8-15)18(12-31)27-22(32)21-10-14-9-20(14)30(21)24(34)28-17-11-29(23(26)33)19-7-2-1-6-16(17)19/h1-8,11,14,18,20-21,31H,9-10,12H2,(H2,26,33)(H,27,32)(H,28,34)/t14-,18-,20-,21+/m1/s1.
What are the key properties of (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 526.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-3-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 118796726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).