7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide

C22H25N5O2 — CID 166693647

About 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide

7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide (PubChem CID 166693647) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
• PubChem CID: 166693647
• Molecular Formula: C22H25N5O2
• Molecular Weight: 391.48 g/mol
• Exact Mass: 391.20
• IUPAC Name: 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
• SMILES: CC(C)Nc1c(C(=O)NCC[C@H](O)C2CC2)cnc2c1[nH]c1cc(C#N)ccc12
• InChI: InChI=1S/C22H25N5O2/c1-12(2)26-20-16(22(29)24-8-7-18(28)14-4-5-14)11-25-19-15-6-3-13(10-23)9-17(15)27-21(19)20/h3,6,9,11-12,14,18,27-28H,4-5,7-8H2,1-2H3,(H,24,29)(H,25,26)/t18-/m0/s1
• InChIKey: RRXZDOQTJWQTEM-SFHVURJKSA-N
• XLogP: 3.30
• TPSA: 113.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.48
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?

The IUPAC name of 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide (CID 166693647) is 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide.

What is the SMILES notation for 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?

The canonical SMILES for 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide is CC(C)Nc1c(C(=O)NCC[C@H](O)C2CC2)cnc2c1[nH]c1cc(C#N)ccc12.

What is the InChIKey of 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?

The InChIKey is RRXZDOQTJWQTEM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-12(2)26-20-16(22(29)24-8-7-18(28)14-4-5-14)11-25-19-15-6-3-13(10-23)9-17(15)27-21(19)20/h3,6,9,11-12,14,18,27-28H,4-5,7-8H2,1-2H3,(H,24,29)(H,25,26)/t18-/m0/s1.

What are the key properties of 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?

7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide is sourced from PubChem (CID 166693647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).