4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C32H36FN5O3 — CID 141366003

IUPAC4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(OCCC5CCCN5C)c4F)c23)CC1
InChIInChI=1S/C32H36FN5O3/c1-36-14-16-38(17-15-36)32(40)20-8-9-24-26(19-20)35-30-25(31(34)39)11-10-22(28(24)30)23-6-3-7-27(29(23)33)41-18-12-21-5-4-13-37(21)2/h3,6-11,19,21,35H,4-5,12-18H2,1-2H3,(H2,34,39)
InChIKeyIZYCCCNDBVKQOD-UHFFFAOYSA-N
MW557.67 g/mol
LogP4.48
Rot. Bonds7

About 4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 141366003) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is 4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
PubChem CID141366003
Molecular FormulaC32H36FN5O3
Molecular Weight557.67 g/mol
Exact Mass557.28
IUPAC Name4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(OCCC5CCCN5C)c4F)c23)CC1
InChIInChI=1S/C32H36FN5O3/c1-36-14-16-38(17-15-36)32(40)20-8-9-24-26(19-20)35-30-25(31(34)39)11-10-22(28(24)30)23-6-3-7-27(29(23)33)41-18-12-21-5-4-13-37(21)2/h3,6-11,19,21,35H,4-5,12-18H2,1-2H3,(H2,34,39)
InChIKeyIZYCCCNDBVKQOD-UHFFFAOYSA-N
XLogP4.48
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

20-Methoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971429
3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
20-(Propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971430
7-(5-(2-(piperidin-1-yl)ethoxy)-1H-indol-2-yl)isoindolin-1-one
CID 16666859
7-(5-(3-(piperidin-1-yl)propoxy)-1H-indol-2-yl)isoindolin-1-one
CID 16666860
7-(5-(2-morpholinoethoxy)-1H-indol-2-yl)isoindolin-1-one
CID 16666861
7-(5-(3-(4-ethylpiperazin-1-yl)propoxy)-1H-indol-2-yl)isoindolin-1-one
CID 16666911
4-[3-(2-Morpholin-4-ylethoxy)phenyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
CID 25065992
(2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone
CID 44160196
3-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide
CID 46832441
3-(4-methoxyphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 46832443
N-[(3-methoxyphenyl)methyl]-6-pyridin-4-yl-1H-indole-3-carboxamide
CID 52935716

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 141366003) is 4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(OCCC5CCCN5C)c4F)c23)CC1.
What is the InChIKey of 4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The InChIKey is IZYCCCNDBVKQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-36-14-16-38(17-15-36)32(40)20-8-9-24-26(19-20)35-30-25(31(34)39)11-10-22(28(24)30)23-6-3-7-27(29(23)33)41-18-12-21-5-4-13-37(21)2/h3,6-11,19,21,35H,4-5,12-18H2,1-2H3,(H2,34,39).
What are the key properties of 4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 141366003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).