3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide

C26H24Cl2N4O2 — CID 66604791

IUPAC3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2)C1
InChIInChI=1S/C26H24Cl2N4O2/c1-31(2)17-7-8-32(13-17)26(34)15-4-6-23-18(9-15)19-10-16(11-20(25(29)33)24(19)30-23)14-3-5-21(27)22(28)12-14/h3-6,9-12,17,30H,7-8,13H2,1-2H3,(H2,29,33)/t17-/m0/s1
InChIKeyDGRFIHYNHHVHTN-KRWDZBQOSA-N
MW495.41 g/mol
LogP5.17
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide

3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide (PubChem CID 66604791) has the molecular formula C26H24Cl2N4O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide
PubChem CID66604791
Molecular FormulaC26H24Cl2N4O2
Molecular Weight495.41 g/mol
Exact Mass494.13
IUPAC Name3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2)C1
InChIInChI=1S/C26H24Cl2N4O2/c1-31(2)17-7-8-32(13-17)26(34)15-4-6-23-18(9-15)19-10-16(11-20(25(29)33)24(19)30-23)14-3-5-21(27)22(28)12-14/h3-6,9-12,17,30H,7-8,13H2,1-2H3,(H2,29,33)/t17-/m0/s1
InChIKeyDGRFIHYNHHVHTN-KRWDZBQOSA-N
XLogP5.17
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide (CID 66604791) is 3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide is CN(C)[C@H]1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2)C1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide?
The InChIKey is DGRFIHYNHHVHTN-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24Cl2N4O2/c1-31(2)17-7-8-32(13-17)26(34)15-4-6-23-18(9-15)19-10-16(11-20(25(29)33)24(19)30-23)14-3-5-21(27)22(28)12-14/h3-6,9-12,17,30H,7-8,13H2,1-2H3,(H2,29,33)/t17-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide?
3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide has a molecular weight of 495.41 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-6-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-9H-carbazole-1-carboxamide is sourced from PubChem (CID 66604791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).