4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide

C24H23BrN6O — CID 89358839

IUPAC4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC=C(C)NC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1
InChIInChI=1S/C24H23BrN6O/c1-14(2)28-24(32)31-9-6-15(7-10-31)21-12-18-22(19(25)13-27-23(18)30-21)29-17-3-4-20-16(11-17)5-8-26-20/h3-6,8,11-13,26H,1,7,9-10H2,2H3,(H,28,32)(H2,27,29,30)
InChIKeyBOSDFKXTFXRTFD-UHFFFAOYSA-N
MW491.39 g/mol
LogP5.88
Rot. Bonds4

About 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 89358839) has the molecular formula C24H23BrN6O and a molecular weight of 491.39 g/mol. Its IUPAC name is 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID89358839
Molecular FormulaC24H23BrN6O
Molecular Weight491.39 g/mol
Exact Mass490.11
IUPAC Name4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC=C(C)NC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1
InChIInChI=1S/C24H23BrN6O/c1-14(2)28-24(32)31-9-6-15(7-10-31)21-12-18-22(19(25)13-27-23(18)30-21)29-17-3-4-20-16(11-17)5-8-26-20/h3-6,8,11-13,26H,1,7,9-10H2,2H3,(H,28,32)(H2,27,29,30)
InChIKeyBOSDFKXTFXRTFD-UHFFFAOYSA-N
XLogP5.88
TPSA88.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 89358839) is 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide is C=C(C)NC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1.
What is the InChIKey of 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is BOSDFKXTFXRTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O/c1-14(2)28-24(32)31-9-6-15(7-10-31)21-12-18-22(19(25)13-27-23(18)30-21)29-17-3-4-20-16(11-17)5-8-26-20/h3-6,8,11-13,26H,1,7,9-10H2,2H3,(H,28,32)(H2,27,29,30).
What are the key properties of 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 5.88, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 89358839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).