(2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid

C21H26BrN3O3 — CID 175076515

IUPAC(2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1C(=O)CCNC1CCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C21H26BrN3O3/c1-21(20(27)28)9-3-11-25(21)18(26)8-10-23-17-5-2-4-14-15-12-13(22)6-7-16(15)24-19(14)17/h6-7,12,17,23-24H,2-5,8-11H2,1H3,(H,27,28)/t17?,21-/m0/s1
InChIKeyZYNRZKITXFNNPU-LFABVHOISA-N
MW448.36 g/mol
LogP3.75
Rot. Bonds5

About (2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 175076515) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is (2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID175076515
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name(2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1C(=O)CCNC1CCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C21H26BrN3O3/c1-21(20(27)28)9-3-11-25(21)18(26)8-10-23-17-5-2-4-14-15-12-13(22)6-7-16(15)24-19(14)17/h6-7,12,17,23-24H,2-5,8-11H2,1H3,(H,27,28)/t17?,21-/m0/s1
InChIKeyZYNRZKITXFNNPU-LFABVHOISA-N
XLogP3.75
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid
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CID 2177287
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CID 163410624
N-[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]benzamide
CID 11474133
6-bromo-N-propan-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 142505549
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CID 11258664
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CID 11474671
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CID 11176897
(1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 163706735
2-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethanol;hydrochloride
CID 14197121
6-bromo-N-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 68927585
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CID 154949452

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid (CID 175076515) is (2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)CCCN1C(=O)CCNC1CCCc2c1[nH]c1ccc(Br)cc21.
What is the InChIKey of (2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZYNRZKITXFNNPU-LFABVHOISA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-21(20(27)28)9-3-11-25(21)18(26)8-10-23-17-5-2-4-14-15-12-13(22)6-7-16(15)24-19(14)17/h6-7,12,17,23-24H,2-5,8-11H2,1H3,(H,27,28)/t17?,21-/m0/s1.
What are the key properties of (2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 448.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175076515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).