(2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide

C26H31N7O — CID 127035801

IUPAC(2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)c1c(C)c3ccccc3nc1n2CCN(C)C
InChIInChI=1S/C26H31N7O/c1-16-18-7-4-5-8-20(18)30-24-23(16)19-15-17(10-11-21(19)32(24)14-13-31(2)3)29-25(34)22-9-6-12-33(22)26(27)28/h4-5,7-8,10-11,15,22H,6,9,12-14H2,1-3H3,(H3,27,28)(H,29,34)/t22-/m0/s1
InChIKeyCKJSAKPKHSRGMB-QFIPXVFZSA-N
MW457.58 g/mol
LogP3.51
Rot. Bonds5

About (2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide

(2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide (PubChem CID 127035801) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is (2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide
PubChem CID127035801
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name(2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)c1c(C)c3ccccc3nc1n2CCN(C)C
InChIInChI=1S/C26H31N7O/c1-16-18-7-4-5-8-20(18)30-24-23(16)19-15-17(10-11-21(19)32(24)14-13-31(2)3)29-25(34)22-9-6-12-33(22)26(27)28/h4-5,7-8,10-11,15,22H,6,9,12-14H2,1-3H3,(H3,27,28)(H,29,34)/t22-/m0/s1
InChIKeyCKJSAKPKHSRGMB-QFIPXVFZSA-N
XLogP3.51
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide (CID 127035801) is (2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide is [H]/N=C(\N)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)c1c(C)c3ccccc3nc1n2CCN(C)C.
What is the InChIKey of (2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide?
The InChIKey is CKJSAKPKHSRGMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N7O/c1-16-18-7-4-5-8-20(18)30-24-23(16)19-15-17(10-11-21(19)32(24)14-13-31(2)3)29-25(34)22-9-6-12-33(22)26(27)28/h4-5,7-8,10-11,15,22H,6,9,12-14H2,1-3H3,(H3,27,28)(H,29,34)/t22-/m0/s1.
What are the key properties of (2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide?
(2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-carbamimidoyl-N-[6-[2-(dimethylamino)ethyl]-11-methylindolo[2,3-b]quinolin-9-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 127035801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).