1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea

C43H38N8O5 — CID 5287793

IUPAC1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea
SMILESCc1c[nH]c2c(O)cc3c(c12)[C@H](C)CN3C(=O)c1cc2cc(NC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](C)c6c5cc(O)c5[nH]cc(C)c65)cc4c3)ccc2[nH]1
InChIInChI=1S/C43H38N8O5/c1-19-15-44-39-33(52)13-31-35(37(19)39)21(3)17-50(31)41(54)29-11-23-9-25(5-7-27(23)48-29)46-43(56)47-26-6-8-28-24(10-26)12-30(49-28)42(55)51-18-22(4)36-32(51)14-34(53)40-38(36)20(2)16-45-40/h5-16,21-22,44-45,48-49,52-53H,17-18H2,1-4H3,(H2,46,47,56)/t21-,22-/m1/s1
InChIKeyOAOMXBKMJIBOHZ-FGZHOGPDSA-N
MW746.83 g/mol
LogP8.81
Rot. Bonds4

About 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea

1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea (PubChem CID 5287793) has the molecular formula C43H38N8O5 and a molecular weight of 746.83 g/mol. Its IUPAC name is 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea.

Molecular Properties

Compound Name1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea
PubChem CID5287793
Molecular FormulaC43H38N8O5
Molecular Weight746.83 g/mol
Exact Mass746.30
IUPAC Name1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea
SMILESCc1c[nH]c2c(O)cc3c(c12)[C@H](C)CN3C(=O)c1cc2cc(NC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](C)c6c5cc(O)c5[nH]cc(C)c65)cc4c3)ccc2[nH]1
InChIInChI=1S/C43H38N8O5/c1-19-15-44-39-33(52)13-31-35(37(19)39)21(3)17-50(31)41(54)29-11-23-9-25(5-7-27(23)48-29)46-43(56)47-26-6-8-28-24(10-26)12-30(49-28)42(55)51-18-22(4)36-32(51)14-34(53)40-38(36)20(2)16-45-40/h5-16,21-22,44-45,48-49,52-53H,17-18H2,1-4H3,(H2,46,47,56)/t21-,22-/m1/s1
InChIKeyOAOMXBKMJIBOHZ-FGZHOGPDSA-N
XLogP8.81
TPSA185.37 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.83
LogP ≤ 58.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Analyze 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea?
The IUPAC name of 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea (CID 5287793) is 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea.
What is the SMILES notation for 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea?
The canonical SMILES for 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea is Cc1c[nH]c2c(O)cc3c(c12)[C@H](C)CN3C(=O)c1cc2cc(NC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](C)c6c5cc(O)c5[nH]cc(C)c65)cc4c3)ccc2[nH]1.
What is the InChIKey of 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea?
The InChIKey is OAOMXBKMJIBOHZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C43H38N8O5/c1-19-15-44-39-33(52)13-31-35(37(19)39)21(3)17-50(31)41(54)29-11-23-9-25(5-7-27(23)48-29)46-43(56)47-26-6-8-28-24(10-26)12-30(49-28)42(55)51-18-22(4)36-32(51)14-34(53)40-38(36)20(2)16-45-40/h5-16,21-22,44-45,48-49,52-53H,17-18H2,1-4H3,(H2,46,47,56)/t21-,22-/m1/s1.
What are the key properties of 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea?
1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea has a molecular weight of 746.83 g/mol, XLogP of 8.81, 4 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea is sourced from PubChem (CID 5287793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).