2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide

C29H23FN6O2 — CID 58338225

IUPAC2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
SMILESNC(=O)CCNc1cc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)ccc1C(N)=O
InChIInChI=1S/C29H23FN6O2/c30-16-8-11-21-23(14-16)35-29(34-21)20-5-3-7-25-27(20)19-4-1-2-6-24(19)36(25)17-9-10-18(28(32)38)22(15-17)33-13-12-26(31)37/h1-11,14-15,33H,12-13H2,(H2,31,37)(H2,32,38)(H,34,35)
InChIKeyZYNMVJUAXSDBKC-UHFFFAOYSA-N
MW506.54 g/mol
LogP4.85
Rot. Bonds7

About 2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide

2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide (PubChem CID 58338225) has the molecular formula C29H23FN6O2 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide.

Molecular Properties

Compound Name2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
PubChem CID58338225
Molecular FormulaC29H23FN6O2
Molecular Weight506.54 g/mol
Exact Mass506.19
IUPAC Name2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
SMILESNC(=O)CCNc1cc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)ccc1C(N)=O
InChIInChI=1S/C29H23FN6O2/c30-16-8-11-21-23(14-16)35-29(34-21)20-5-3-7-25-27(20)19-4-1-2-6-24(19)36(25)17-9-10-18(28(32)38)22(15-17)33-13-12-26(31)37/h1-11,14-15,33H,12-13H2,(H2,31,37)(H2,32,38)(H,34,35)
InChIKeyZYNMVJUAXSDBKC-UHFFFAOYSA-N
XLogP4.85
TPSA131.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide?
The IUPAC name of 2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide (CID 58338225) is 2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide.
What is the SMILES notation for 2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide?
The canonical SMILES for 2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide is NC(=O)CCNc1cc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)ccc1C(N)=O.
What is the InChIKey of 2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide?
The InChIKey is ZYNMVJUAXSDBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O2/c30-16-8-11-21-23(14-16)35-29(34-21)20-5-3-7-25-27(20)19-4-1-2-6-24(19)36(25)17-9-10-18(28(32)38)22(15-17)33-13-12-26(31)37/h1-11,14-15,33H,12-13H2,(H2,31,37)(H2,32,38)(H,34,35).
What are the key properties of 2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide?
2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide has a molecular weight of 506.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide is sourced from PubChem (CID 58338225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).