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

C25H27BrN6O — CID 58893485

IUPAC4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1
InChIInChI=1S/C25H27BrN6O/c1-25(2,3)31-24(33)32-10-7-15(8-11-32)21-13-18-22(19(26)14-28-23(18)30-21)29-17-4-5-20-16(12-17)6-9-27-20/h4-7,9,12-14,27H,8,10-11H2,1-3H3,(H,31,33)(H2,28,29,30)
InChIKeyQDVUYEWYKIKTES-UHFFFAOYSA-N
MW507.44 g/mol
LogP6.15
Rot. Bonds3

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

4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 58893485) has the molecular formula C25H27BrN6O and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-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-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID58893485
Molecular FormulaC25H27BrN6O
Molecular Weight507.44 g/mol
Exact Mass506.14
IUPAC Name4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1
InChIInChI=1S/C25H27BrN6O/c1-25(2,3)31-24(33)32-10-7-15(8-11-32)21-13-18-22(19(26)14-28-23(18)30-21)29-17-4-5-20-16(12-17)6-9-27-20/h4-7,9,12-14,27H,8,10-11H2,1-3H3,(H,31,33)(H2,28,29,30)
InChIKeyQDVUYEWYKIKTES-UHFFFAOYSA-N
XLogP6.15
TPSA88.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 56.15
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-tert-butyl-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-tert-butyl-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-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 58893485) is 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-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-tert-butyl-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-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide is CC(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-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is QDVUYEWYKIKTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN6O/c1-25(2,3)31-24(33)32-10-7-15(8-11-32)21-13-18-22(19(26)14-28-23(18)30-21)29-17-4-5-20-16(12-17)6-9-27-20/h4-7,9,12-14,27H,8,10-11H2,1-3H3,(H,31,33)(H2,28,29,30).
What are the key properties of 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 507.44 g/mol, XLogP of 6.15, 3 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-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 58893485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).