methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate

C42H34N4O2 — CID 146186324

IUPACmethyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(c2c[nH]c3ccccc23)C2CC2n2c3ccccc3c3c(C)c4[nH]c5cc(C)ccc5c4cc32)[nH]c2ccccc12
InChIInChI=1S/C42H34N4O2/c1-22-16-17-25-28-19-36-37(23(2)40(28)45-33(25)18-22)27-12-6-9-15-34(27)46(36)35-20-29(35)38(30-21-43-31-13-7-4-10-24(30)31)41-39(42(47)48-3)26-11-5-8-14-32(26)44-41/h4-19,21,29,35,38,43-45H,20H2,1-3H3
InChIKeyXPEAWRWRGGQKFB-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.19
Rot. Bonds5

About methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate

methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate (PubChem CID 146186324) has the molecular formula C42H34N4O2 and a molecular weight of 626.76 g/mol. Its IUPAC name is methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
PubChem CID146186324
Molecular FormulaC42H34N4O2
Molecular Weight626.76 g/mol
Exact Mass626.27
IUPAC Namemethyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(c2c[nH]c3ccccc23)C2CC2n2c3ccccc3c3c(C)c4[nH]c5cc(C)ccc5c4cc32)[nH]c2ccccc12
InChIInChI=1S/C42H34N4O2/c1-22-16-17-25-28-19-36-37(23(2)40(28)45-33(25)18-22)27-12-6-9-15-34(27)46(36)35-20-29(35)38(30-21-43-31-13-7-4-10-24(30)31)41-39(42(47)48-3)26-11-5-8-14-32(26)44-41/h4-19,21,29,35,38,43-45H,20H2,1-3H3
InChIKeyXPEAWRWRGGQKFB-UHFFFAOYSA-N
XLogP10.19
TPSA78.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate (CID 146186324) is methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate is COC(=O)c1c(C(c2c[nH]c3ccccc23)C2CC2n2c3ccccc3c3c(C)c4[nH]c5cc(C)ccc5c4cc32)[nH]c2ccccc12.
What is the InChIKey of methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
The InChIKey is XPEAWRWRGGQKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O2/c1-22-16-17-25-28-19-36-37(23(2)40(28)45-33(25)18-22)27-12-6-9-15-34(27)46(36)35-20-29(35)38(30-21-43-31-13-7-4-10-24(30)31)41-39(42(47)48-3)26-11-5-8-14-32(26)44-41/h4-19,21,29,35,38,43-45H,20H2,1-3H3.
What are the key properties of methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate has a molecular weight of 626.76 g/mol, XLogP of 10.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 146186324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).