(8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid

C34H22ClF3N6O5 — CID 70101222

IUPAC(8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid
SMILESO=C(Nc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(F)(F)F)c(C(=O)O)c43)cc2c1)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C34H22ClF3N6O5/c35-11-15-13-44(24-10-25(45)29-27(26(15)24)28(33(48)49)30(43-29)34(36,37)38)32(47)22-8-14-7-16(5-6-19(14)41-22)40-31(46)21-9-18-17-3-1-2-4-20(17)42-23(18)12-39-21/h1-10,12,15,41-43,45H,11,13H2,(H,40,46)(H,48,49)/t15-/m1/s1
InChIKeyWDEIOTBWYCOFGE-OAHLLOKOSA-N
MW687.03 g/mol
LogP7.34
Rot. Bonds5

About (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid

(8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid (PubChem CID 70101222) has the molecular formula C34H22ClF3N6O5 and a molecular weight of 687.03 g/mol. Its IUPAC name is (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid.

Molecular Properties

Compound Name(8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid
PubChem CID70101222
Molecular FormulaC34H22ClF3N6O5
Molecular Weight687.03 g/mol
Exact Mass686.13
IUPAC Name(8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid
SMILESO=C(Nc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(F)(F)F)c(C(=O)O)c43)cc2c1)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C34H22ClF3N6O5/c35-11-15-13-44(24-10-25(45)29-27(26(15)24)28(33(48)49)30(43-29)34(36,37)38)32(47)22-8-14-7-16(5-6-19(14)41-22)40-31(46)21-9-18-17-3-1-2-4-20(17)42-23(18)12-39-21/h1-10,12,15,41-43,45H,11,13H2,(H,40,46)(H,48,49)/t15-/m1/s1
InChIKeyWDEIOTBWYCOFGE-OAHLLOKOSA-N
XLogP7.34
TPSA167.20 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.03
LogP ≤ 57.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
The IUPAC name of (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid (CID 70101222) is (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid.
What is the SMILES notation for (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
The canonical SMILES for (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid is O=C(Nc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(F)(F)F)c(C(=O)O)c43)cc2c1)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
The InChIKey is WDEIOTBWYCOFGE-OAHLLOKOSA-N. The full InChI is InChI=1S/C34H22ClF3N6O5/c35-11-15-13-44(24-10-25(45)29-27(26(15)24)28(33(48)49)30(43-29)34(36,37)38)32(47)22-8-14-7-16(5-6-19(14)41-22)40-31(46)21-9-18-17-3-1-2-4-20(17)42-23(18)12-39-21/h1-10,12,15,41-43,45H,11,13H2,(H,40,46)(H,48,49)/t15-/m1/s1.
What are the key properties of (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
(8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid has a molecular weight of 687.03 g/mol, XLogP of 7.34, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid is sourced from PubChem (CID 70101222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).