(3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C37H36Cl2N4O6 — CID 67755516

IUPAC(3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN(C(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)Oc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C37H36Cl2N4O6/c38-28-15-14-25(18-29(28)39)49-37(47)43-21-31-27(26-11-4-5-12-30(26)40-31)19-33(43)35(45)42-17-7-13-32(42)34(44)41-16-6-10-24(20-41)36(46)48-22-23-8-2-1-3-9-23/h1-5,8-9,11-12,14-15,18,24,32-33,40H,6-7,10,13,16-17,19-22H2/t24?,32-,33+/m0/s1
InChIKeySZEVOVMLNFWKPR-REJVIYBWSA-N
MW703.62 g/mol
LogP6.37
Rot. Bonds6

About (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67755516) has the molecular formula C37H36Cl2N4O6 and a molecular weight of 703.62 g/mol. Its IUPAC name is (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67755516
Molecular FormulaC37H36Cl2N4O6
Molecular Weight703.62 g/mol
Exact Mass702.20
IUPAC Name(3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN(C(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)Oc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C37H36Cl2N4O6/c38-28-15-14-25(18-29(28)39)49-37(47)43-21-31-27(26-11-4-5-12-30(26)40-31)19-33(43)35(45)42-17-7-13-32(42)34(44)41-16-6-10-24(20-41)36(46)48-22-23-8-2-1-3-9-23/h1-5,8-9,11-12,14-15,18,24,32-33,40H,6-7,10,13,16-17,19-22H2/t24?,32-,33+/m0/s1
InChIKeySZEVOVMLNFWKPR-REJVIYBWSA-N
XLogP6.37
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.62
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

(3R,4R)-1-[(2S)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-3,4-dicarboxylic acid
CID 67755050
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
CID 67755128
2-[(2S)-1-[(2R)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]acetic acid
CID 67755477
benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 13375570
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55615872
benzyl (2R)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 93481134
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57400841
3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 55616282
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67755516) is (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(OCc1ccccc1)C1CCCN(C(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)Oc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is SZEVOVMLNFWKPR-REJVIYBWSA-N. The full InChI is InChI=1S/C37H36Cl2N4O6/c38-28-15-14-25(18-29(28)39)49-37(47)43-21-31-27(26-11-4-5-12-30(26)40-31)19-33(43)35(45)42-17-7-13-32(42)34(44)41-16-6-10-24(20-41)36(46)48-22-23-8-2-1-3-9-23/h1-5,8-9,11-12,14-15,18,24,32-33,40H,6-7,10,13,16-17,19-22H2/t24?,32-,33+/m0/s1.
What are the key properties of (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 703.62 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) (3R)-3-[(2S)-2-(3-phenylmethoxycarbonylpiperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67755516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).